Geometry & MOs

Info

ID:	43458
PubChem CID:	10321329
Reduced:	BrNSO4H16C20 (1)
Stoich.:	ABCD4E16F20 (1)
Weight, g/mol:	446.27005
ΔH_f, kcal/mol:	-73.37
Dipole, Da:	3.63
IP(EA), eV:	-8.86(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(dimethylamino)propyl]prop-2-enamide;N,N-dimethylprop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC(=C(S1)C2=CC=CC=C2)C3=CC4=C(C=C3Br)OCCO4

DOS

IR

Vibrations